6-oxo-2-(propan-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 478687
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H18N6O2/c1-11(2)15-19-8-14(17(25)22-15)16(24)20-7-12-3-5-13(6-4-12)23-10-18-9-21-23/h3-6,8-11H,7H2,1-2H3,(H,20,24)(H,19,22,25)
• InChIKey: QFROGBKARKXEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2-(propan-2-yl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-isopropyl-4-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-3H-pyrimidine-5-carboxamide
• Synonyms: 2-isopropyl-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.953191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.861951
• LogD (pH = 7.4): 0.85158527
• Log P: 0.8621867
• Molar Refractivity: 93.4927 cm^3
• Polarizability: 35.280075 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -2.97
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5